CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35085 (11473)

Formula C₆H₈N₂O₄S₂

MW 236.26

InChIKey HUYYFHGIHVULSU-UNXFWZPKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 2.5436

PSA 137.08

MR 48.4308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.68676

PM7_Total_Energy_ev -2751.72457

PM7_Electronic_Energy_ev -14617.64382

PM7_Dipole_Debye 5.57562

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 221.05

PM7_COSMO_Volue_cubic_ang 231.5

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 9.696

PM7_Global_Hardness_ev 4.848

PM7_Global_Softness_ev 0.20627062706270627

PM7_Chemical_Potential_ev -5.884

PM7_Electronigativity_ev 5.884

PM7_Back_Donation_Energy_ev -1.212

PM7_Electrophilicity_ev 3.5706947194719474

OPENEYE_Name benzene-1,3-disulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1cccc(c1)S(=O)(=O)N

InChI 1/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)/f/h7-8H2

InChI_3D 1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:m/CRV:13.6,14.6/rA:22nCCCCCCNNOOOOSSHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s5s7d9d10;s6s8d11d12;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;0,4.0104,0;2.2341,.8615,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5974,-1.005,0;3.0315,-.2556,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates ChEBI35085

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35085.sdf

Formula	C₆H₈N₂O₄S₂
MW	236.26
InChIKey	HUYYFHGIHVULSU-UNXFWZPKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	2.5436
PSA	137.08
MR	48.4308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.68676
PM7_Total_Energy_ev	-2751.72457
PM7_Electronic_Energy_ev	-14617.64382
PM7_Dipole_Debye	5.57562
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	221.05
PM7_COSMO_Volue_cubic_ang	231.5
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	9.696
PM7_Global_Hardness_ev	4.848
PM7_Global_Softness_ev	0.20627062706270627
PM7_Chemical_Potential_ev	-5.884
PM7_Electronigativity_ev	5.884
PM7_Back_Donation_Energy_ev	-1.212
PM7_Electrophilicity_ev	3.5706947194719474
OPENEYE_Name	benzene-1,3-disulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1cccc(c1)S(=O)(=O)N
InChI	1/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)/f/h7-8H2
InChI_3D	1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:m/CRV:13.6,14.6/rA:22nCCCCCCNNOOOOSSHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s5s7d9d10;s6s8d11d12;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;0,4.0104,0;2.2341,.8615,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5974,-1.005,0;3.0315,-.2556,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	ChEBI35085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35085.sdf